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NCID-ZINC01698993

 MMsINC code: MMs02329209
Type: Neutral
Formula: C10H13N3O3
SMILES:   OC(=O)C(NC(=O)C)CN1C=CC(=N)C=C1
InChI:   InChI=1/C10H13N3O3/c1-7(14)12-9(10(15)16)6-13-4-2-8(11)3-5-13/h2-5,9,11H,6H2,1H3,(H,12,14)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.89029  SlogP: -0.06153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188127  Sterimol/B1: 2.15395  Sterimol/B2: 3.30774  Sterimol/B3: 4.04572
  Sterimol/B4: 7.25098  Sterimol/L: 11.6223 
 
 Surface and Volume Properties
  Accessible surface: 423.571  Positive charged surface: 249.427  Negative charged surface: 174.144  Volume: 206.5
  Hydrophobic surface: 232.141  Hydrophilic surface: 191.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02329210
NCID-ZINC01698993